[(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate

C13H13NO4 — CID 134965869

IUPAC[(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate
SMILESCC(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO4/c1-9(15)18-14-12(16)8-11(13(14)17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1
InChIKeyDFNIEWARZAGXMJ-NSHDSACASA-N
MW247.25 g/mol
LogP1.08
Rot. Bonds3

About [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate

[(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate (PubChem CID 134965869) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate
PubChem CID134965869
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate
SMILESCC(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO4/c1-9(15)18-14-12(16)8-11(13(14)17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1
InChIKeyDFNIEWARZAGXMJ-NSHDSACASA-N
XLogP1.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate?
The IUPAC name of [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate (CID 134965869) is [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate.
What is the SMILES notation for [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate?
The canonical SMILES for [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate is CC(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate?
The InChIKey is DFNIEWARZAGXMJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO4/c1-9(15)18-14-12(16)8-11(13(14)17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate?
[(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate has a molecular weight of 247.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-2,5-dioxopyrrolidin-1-yl] acetate is sourced from PubChem (CID 134965869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).